| DOI | Trouver le DOI : https://doi.org/10.1063/1.1405436 |
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| Auteur | Rechercher : Andruniow, Tadeusz; Rechercher : Kozlowski, Pawel M.; Rechercher : Zgierski, Marek Z.1 |
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| Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
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| Format | Texte, Article |
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| Sujet | molecular biophysics; orbital calculations; organic compounds; spectra; transition moments; ultraviolet spectra |
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| Résumé | Time-dependent density-functional theory (TD-DFT) is applied to analyze the electronic absorption spectra of vitamin B₁₂. To accomplish this two model systems were considered: CN-[CoIII-corrin]-CN (dicyanocobinamide, DCC) and imidazole-[CoIII-corrin]-CN (cyanocobalamin, ImCC). For both models 30 lowest excited states were calculated together with transition dipole moments. When the results of TD-DFT calculations were directly compared with experiment it was found that the theoretical values systematically overestimate experimental data by approximately 0.5 eV. The uniform adjustment of the calculated transition energies allowed detailed analysis of electronic absorption spectra of vitamin B₁₂ models. All absorption bands in spectral range 2.0�5.0 eV were readily assigned. In particular, TD-DFT calculations were able to explain the origin of the shift of the lowest absorption band caused by replacement of the�CN axial ligand by imidazole. |
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| Date de publication | 2001-10-22 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 12333675 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 4bb39b5a-14b9-42b2-851a-e50af88210de |
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| Enregistrement créé | 2009-09-10 |
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| Enregistrement modifié | 2020-03-27 |
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